CoMSIA/QSAR models for vacuolar (H+) ATPase inhibition by selected benzoate and benzolactone species

Burchelle Blackman, Gunda I. Georg, Gerald H. Lushington

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Our CoMSIA model for benzoate and benzolactone mammalian vacuolar type (H+) ATPase inhibitors correlates well with bovine ATPase IC50 data (R2=0.968; Q2=0.553) and reliably predicts human kidney V-ATPase inhibition by lobatamide compounds (R=0.862). Accurately modeling oximidines (structurally underrepresented in the training set) requires perturbing the model with non-CoMSIA QSAR descriptors.

Original languageEnglish (US)
Pages (from-to)104-107
Number of pages4
JournalLetters in Drug Design and Discovery
Volume3
Issue number2
DOIs
StatePublished - Mar 1 2006

Keywords

  • Benzoate
  • Benzolactone
  • CoMSIA
  • Molecular modeling
  • QSAR
  • V-ATPase

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